ChEBI


 21 20  0  0  1  0  0  0  0  0  1 V2000
   11.9950   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1398   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1398   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8570   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1398   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5674   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8570   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2846   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984   -7.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -6.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <ID>
CHEBI:17327

> <NAME>
phytol

> <DEFINITION>
A diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14836; CHEBI:26121; CHEBI:8193

> <SYNONYM>
trans-Phytol; phytol; Phytol; (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol

> <IUPAC_NAME>
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <FORMULA>
C20H40O

> <MASS>
296.53100

> <MONOISOTOPIC_MASS>
296.30792

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO

> <INCHI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

> <INCHIKEY>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

> <CAS_REGISTRY_NUMBER>
7541-49-3

> <REAXYS_REGISTRY_NUMBER>
7855349

> <CHEMIDPLUS>
150-86-7

> <KEGG_COMPOUND_ACCESSION>
C01389

> <KNAPSACK_ACCESSION>
C00003467

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104010002

> <METACYC_ACCESSION>
PHYTOL

> <PUBMED_CITATION>
17015885; 24333358; 24392173; 24422895

$$$$